(1S)-1-(3-bromophenyl)-N-[(Z)-1-[1-(4-fluorophenyl)indazol-4-yl]prop-1-enyl]butan-1-amine

C26H25BrFN3 — CID 70952265

IUPAC(1S)-1-(3-bromophenyl)-N-[(Z)-1-[1-(4-fluorophenyl)indazol-4-yl]prop-1-enyl]butan-1-amine
SMILESC/C=C(\N[C@@H](CCC)c1cccc(Br)c1)c1cccc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C26H25BrFN3/c1-3-7-25(18-8-5-9-19(27)16-18)30-24(4-2)22-10-6-11-26-23(22)17-29-31(26)21-14-12-20(28)13-15-21/h4-6,8-17,25,30H,3,7H2,1-2H3/b24-4-/t25-/m0/s1
InChIKeyREOLNMDQEOPWOM-HNDKYLISSA-N
MW478.41 g/mol
LogP7.42
Rot. Bonds7

About (1S)-1-(3-bromophenyl)-N-[(Z)-1-[1-(4-fluorophenyl)indazol-4-yl]prop-1-enyl]butan-1-amine

(1S)-1-(3-bromophenyl)-N-[(Z)-1-[1-(4-fluorophenyl)indazol-4-yl]prop-1-enyl]butan-1-amine (PubChem CID 70952265) has the molecular formula C26H25BrFN3 and a molecular weight of 478.41 g/mol. Its IUPAC name is (1S)-1-(3-bromophenyl)-N-[(Z)-1-[1-(4-fluorophenyl)indazol-4-yl]prop-1-enyl]butan-1-amine.

Molecular Properties

Compound Name(1S)-1-(3-bromophenyl)-N-[(Z)-1-[1-(4-fluorophenyl)indazol-4-yl]prop-1-enyl]butan-1-amine
PubChem CID70952265
Molecular FormulaC26H25BrFN3
Molecular Weight478.41 g/mol
Exact Mass477.12
IUPAC Name(1S)-1-(3-bromophenyl)-N-[(Z)-1-[1-(4-fluorophenyl)indazol-4-yl]prop-1-enyl]butan-1-amine
SMILESC/C=C(\N[C@@H](CCC)c1cccc(Br)c1)c1cccc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C26H25BrFN3/c1-3-7-25(18-8-5-9-19(27)16-18)30-24(4-2)22-10-6-11-26-23(22)17-29-31(26)21-14-12-20(28)13-15-21/h4-6,8-17,25,30H,3,7H2,1-2H3/b24-4-/t25-/m0/s1
InChIKeyREOLNMDQEOPWOM-HNDKYLISSA-N
XLogP7.42
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.41
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromophenyl)-N-[(Z)-1-[1-(4-fluorophenyl)indazol-4-yl]prop-1-enyl]butan-1-amine?
The IUPAC name of (1S)-1-(3-bromophenyl)-N-[(Z)-1-[1-(4-fluorophenyl)indazol-4-yl]prop-1-enyl]butan-1-amine (CID 70952265) is (1S)-1-(3-bromophenyl)-N-[(Z)-1-[1-(4-fluorophenyl)indazol-4-yl]prop-1-enyl]butan-1-amine.
What is the SMILES notation for (1S)-1-(3-bromophenyl)-N-[(Z)-1-[1-(4-fluorophenyl)indazol-4-yl]prop-1-enyl]butan-1-amine?
The canonical SMILES for (1S)-1-(3-bromophenyl)-N-[(Z)-1-[1-(4-fluorophenyl)indazol-4-yl]prop-1-enyl]butan-1-amine is C/C=C(\N[C@@H](CCC)c1cccc(Br)c1)c1cccc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of (1S)-1-(3-bromophenyl)-N-[(Z)-1-[1-(4-fluorophenyl)indazol-4-yl]prop-1-enyl]butan-1-amine?
The InChIKey is REOLNMDQEOPWOM-HNDKYLISSA-N. The full InChI is InChI=1S/C26H25BrFN3/c1-3-7-25(18-8-5-9-19(27)16-18)30-24(4-2)22-10-6-11-26-23(22)17-29-31(26)21-14-12-20(28)13-15-21/h4-6,8-17,25,30H,3,7H2,1-2H3/b24-4-/t25-/m0/s1.
What are the key properties of (1S)-1-(3-bromophenyl)-N-[(Z)-1-[1-(4-fluorophenyl)indazol-4-yl]prop-1-enyl]butan-1-amine?
(1S)-1-(3-bromophenyl)-N-[(Z)-1-[1-(4-fluorophenyl)indazol-4-yl]prop-1-enyl]butan-1-amine has a molecular weight of 478.41 g/mol, XLogP of 7.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromophenyl)-N-[(Z)-1-[1-(4-fluorophenyl)indazol-4-yl]prop-1-enyl]butan-1-amine is sourced from PubChem (CID 70952265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).